REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mug_1_J DATA FIRST_RESID 2 DATA SEQUENCE EQLVESGGGV VQPGGSLRLS cLASGFTFHK YGMHWVRQAP GKGLEWVALI DATA SEQUENCE DDGMRKYHSD SMWGRVTISR DNSKNTLYLQ LKVEDTAMFF cAREAGGPMD DATA SEQUENCE VWGKGTTVTV SSASTKGPSV FPLAPSSKSX XTSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RXXVEPKXXX S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.672 176.600 0.120 0.000 1.382 2 E CA 0.000 56.487 56.400 0.145 0.000 0.976 2 E CB 0.000 29.701 29.700 0.002 0.000 0.812 3 Q N 1.527 121.436 119.800 0.183 0.000 2.451 3 Q HA 0.696 5.036 4.340 -0.001 0.000 0.281 3 Q C -1.027 175.070 176.000 0.162 0.000 1.099 3 Q CA -1.029 54.853 55.803 0.131 0.000 0.806 3 Q CB 2.822 31.611 28.738 0.085 0.000 1.419 3 Q HN 0.476 nan 8.270 nan 0.000 0.427 4 L N 1.728 123.021 121.223 0.116 0.000 2.441 4 L HA 0.513 4.852 4.340 -0.001 0.000 0.270 4 L C -0.905 176.009 176.870 0.073 0.000 0.973 4 L CA -1.019 53.875 54.840 0.090 0.000 0.842 4 L CB 1.967 44.075 42.059 0.083 0.000 1.239 4 L HN 0.388 nan 8.230 nan 0.000 0.406 5 V N -0.284 119.652 119.914 0.038 0.000 2.350 5 V HA 0.548 4.667 4.120 -0.001 0.000 0.285 5 V C -0.259 175.868 176.094 0.055 0.000 1.014 5 V CA -0.692 61.638 62.300 0.049 0.000 0.831 5 V CB 1.181 33.025 31.823 0.034 0.000 1.000 5 V HN 0.665 nan 8.190 nan 0.000 0.433 6 E N 3.617 123.877 120.200 0.101 0.000 2.343 6 E HA 0.707 5.057 4.350 -0.001 0.000 0.269 6 E C 0.325 176.996 176.600 0.119 0.000 1.047 6 E CA 0.014 56.508 56.400 0.157 0.000 0.874 6 E CB 1.484 31.328 29.700 0.239 0.000 1.033 6 E HN 1.098 nan 8.360 nan 0.000 0.409 7 S N -0.025 115.752 115.700 0.127 0.000 2.625 7 S HA 0.763 5.233 4.470 -0.001 0.000 0.271 7 S C 0.634 175.279 174.600 0.075 0.000 1.161 7 S CA -0.369 57.881 58.200 0.084 0.000 0.820 7 S CB 1.637 64.875 63.200 0.064 0.000 1.137 7 S HN 0.916 nan 8.310 nan 0.000 0.470 8 G N -0.239 108.588 108.800 0.045 0.000 2.259 8 G HA2 0.013 3.973 3.960 -0.001 0.000 0.217 8 G HA3 0.013 3.973 3.960 -0.001 0.000 0.217 8 G C 0.717 175.615 174.900 -0.004 0.000 1.001 8 G CA 0.140 45.251 45.100 0.017 0.000 0.627 8 G HN 1.641 nan 8.290 nan 0.000 0.501 9 G N 0.112 108.918 108.800 0.009 0.000 2.614 9 G HA2 0.688 4.648 3.960 -0.001 0.000 0.239 9 G HA3 0.688 4.648 3.960 -0.001 0.000 0.239 9 G C 0.657 175.573 174.900 0.026 0.000 1.240 9 G CA 1.272 46.381 45.100 0.015 0.000 0.842 9 G HN 1.824 nan 8.290 nan 0.000 0.584 10 G N -1.796 107.025 108.800 0.035 0.000 2.351 10 G HA2 0.394 4.354 3.960 -0.001 0.000 0.279 10 G HA3 0.394 4.354 3.960 -0.001 0.000 0.279 10 G C -1.388 173.550 174.900 0.062 0.000 1.297 10 G CA -0.183 44.945 45.100 0.046 0.000 0.886 10 G HN 1.122 nan 8.290 nan 0.000 0.493 11 V N 1.113 121.074 119.914 0.079 0.000 2.406 11 V HA 0.567 4.686 4.120 -0.001 0.000 0.272 11 V C 0.582 176.728 176.094 0.086 0.000 1.043 11 V CA -0.209 62.159 62.300 0.113 0.000 0.915 11 V CB 0.476 32.406 31.823 0.179 0.000 0.988 11 V HN 1.265 nan 8.190 nan 0.000 0.466 12 V N 2.419 122.373 119.914 0.067 0.000 2.823 12 V HA 0.591 4.711 4.120 -0.001 0.000 0.312 12 V C -0.477 175.629 176.094 0.019 0.000 1.072 12 V CA -1.026 61.293 62.300 0.031 0.000 0.937 12 V CB 1.835 33.660 31.823 0.003 0.000 1.013 12 V HN 0.765 nan 8.190 nan 0.000 0.430 13 Q N 3.168 122.968 119.800 0.000 0.000 2.288 13 Q HA 0.383 4.723 4.340 -0.001 0.000 0.254 13 Q C -2.395 173.589 176.000 -0.027 0.000 0.932 13 Q CA -1.628 54.163 55.803 -0.020 0.000 0.902 13 Q CB 1.584 30.306 28.738 -0.026 0.000 1.203 13 Q HN 0.601 nan 8.270 nan 0.000 0.415 14 P HA -0.031 nan 4.420 nan 0.000 0.269 14 P C 0.489 177.769 177.300 -0.033 0.000 1.209 14 P CA 0.559 63.639 63.100 -0.032 0.000 0.776 14 P CB 0.602 32.281 31.700 -0.035 0.000 0.876 15 G N 0.849 109.629 108.800 -0.034 0.000 2.176 15 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.253 15 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.253 15 G C 0.493 175.370 174.900 -0.039 0.000 0.979 15 G CA -0.036 45.043 45.100 -0.035 0.000 0.641 15 G HN 0.918 nan 8.290 nan 0.000 0.530 16 G N -0.461 108.315 108.800 -0.040 0.000 2.522 16 G HA2 0.621 4.580 3.960 -0.001 0.000 0.304 16 G HA3 0.621 4.580 3.960 -0.001 0.000 0.304 16 G C 0.026 174.894 174.900 -0.054 0.000 1.210 16 G CA 0.560 45.635 45.100 -0.043 0.000 0.960 16 G HN 0.721 nan 8.290 nan 0.000 0.497 17 S N -1.194 114.471 115.700 -0.058 0.000 2.617 17 S HA 0.651 5.120 4.470 -0.001 0.000 0.283 17 S C -0.816 173.736 174.600 -0.080 0.000 1.189 17 S CA -0.334 57.822 58.200 -0.074 0.000 1.036 17 S CB 1.492 64.649 63.200 -0.072 0.000 1.014 17 S HN 0.601 nan 8.310 nan 0.000 0.522 18 L N 2.349 123.508 121.223 -0.106 0.000 2.526 18 L HA 0.570 4.910 4.340 -0.001 0.000 0.263 18 L C -0.950 175.831 176.870 -0.148 0.000 0.943 18 L CA -0.381 54.388 54.840 -0.118 0.000 0.859 18 L CB 1.792 43.772 42.059 -0.132 0.000 1.313 18 L HN 0.683 nan 8.230 nan 0.000 0.406 19 R N 4.903 125.333 120.500 -0.117 0.000 2.343 19 R HA 0.749 5.088 4.340 -0.001 0.000 0.320 19 R C -1.730 174.523 176.300 -0.078 0.000 0.956 19 R CA -0.533 55.505 56.100 -0.103 0.000 0.836 19 R CB 1.017 31.274 30.300 -0.071 0.000 1.151 19 R HN 0.769 nan 8.270 nan 0.000 0.450 20 L N 3.151 124.292 121.223 -0.136 0.000 2.309 20 L HA 0.481 4.821 4.340 -0.001 0.000 0.282 20 L C -0.366 176.589 176.870 0.142 0.000 1.036 20 L CA -0.623 54.143 54.840 -0.123 0.000 0.806 20 L CB 2.112 43.875 42.059 -0.492 0.000 1.220 20 L HN 0.727 nan 8.230 nan 0.000 0.429 21 S N 0.977 116.815 115.700 0.230 0.000 2.607 21 S HA 0.583 5.053 4.470 -0.001 0.000 0.303 21 S C -1.099 173.637 174.600 0.226 0.000 1.086 21 S CA -0.632 57.698 58.200 0.217 0.000 0.995 21 S CB 2.204 65.494 63.200 0.150 0.000 1.084 21 S HN 0.707 nan 8.310 nan 0.000 0.507 22 c N 3.114 121.735 118.600 0.034 0.000 2.620 22 c HA 0.619 5.188 4.570 -0.001 0.000 0.356 22 c C -1.264 172.719 174.090 -0.178 0.000 1.082 22 c CA -0.629 55.682 56.329 -0.030 0.000 1.293 22 c CB -0.537 41.892 42.510 -0.135 0.000 1.836 22 c HN 0.859 nan 8.230 nan 0.000 0.453 23 L N 6.211 127.344 121.223 -0.149 0.000 2.265 23 L HA 0.780 5.119 4.340 -0.001 0.000 0.288 23 L C 0.435 177.183 176.870 -0.202 0.000 1.058 23 L CA 0.402 55.108 54.840 -0.225 0.000 0.809 23 L CB 1.203 43.174 42.059 -0.146 0.000 1.179 23 L HN 0.887 nan 8.230 nan 0.000 0.429 24 A N 3.856 126.465 122.820 -0.350 0.000 2.303 24 A HA 0.839 5.158 4.320 -0.001 0.000 0.317 24 A C -0.384 177.022 177.584 -0.296 0.000 1.149 24 A CA 0.078 51.959 52.037 -0.260 0.000 0.822 24 A CB 0.773 19.549 19.000 -0.374 0.000 1.131 24 A HN 0.890 nan 8.150 nan 0.000 0.493 25 S N 0.024 115.634 115.700 -0.150 0.000 2.556 25 S HA 0.686 5.156 4.470 -0.001 0.000 0.271 25 S C 0.356 174.974 174.600 0.029 0.000 1.135 25 S CA 0.192 58.325 58.200 -0.111 0.000 0.858 25 S CB 1.160 64.331 63.200 -0.049 0.000 1.114 25 S HN 2.636 nan 8.310 nan 0.000 0.468 26 G N 0.451 109.265 108.800 0.023 0.000 2.159 26 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.256 26 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.256 26 G C -0.226 174.816 174.900 0.237 0.000 0.977 26 G CA 0.658 45.830 45.100 0.120 0.000 0.652 26 G HN 2.054 nan 8.290 nan 0.000 0.531 27 F N -2.248 117.715 119.950 0.021 0.000 2.713 27 F HA 0.720 5.247 4.527 -0.001 0.000 0.311 27 F C -0.104 175.762 175.800 0.110 0.000 1.141 27 F CA -0.877 57.148 58.000 0.043 0.000 0.939 27 F CB 0.910 39.874 39.000 -0.060 0.000 1.325 27 F HN 0.440 nan 8.300 nan 0.000 0.453 28 T N 1.921 116.630 114.554 0.258 0.000 3.185 28 T HA 0.131 4.481 4.350 -0.001 0.000 0.287 28 T C 0.838 175.620 174.700 0.136 0.000 1.051 28 T CA -0.200 61.959 62.100 0.098 0.000 1.051 28 T CB -0.923 67.961 68.868 0.027 0.000 1.034 28 T HN 0.646 nan 8.240 nan 0.000 0.685 29 F N 4.736 124.550 119.950 -0.227 0.000 2.063 29 F HA -0.284 4.243 4.527 -0.001 0.000 0.298 29 F C 2.079 177.939 175.800 0.099 0.000 1.105 29 F CA 2.689 60.604 58.000 -0.142 0.000 1.215 29 F CB -0.647 38.190 39.000 -0.272 0.000 0.972 29 F HN 0.951 nan 8.300 nan 0.000 0.483 30 H N -1.432 117.665 119.070 0.046 0.000 2.518 30 H HA 0.021 4.577 4.556 -0.001 0.000 0.289 30 H C 1.665 176.948 175.328 -0.076 0.000 1.051 30 H CA 1.334 57.343 56.048 -0.066 0.000 1.280 30 H CB -0.495 29.280 29.762 0.022 0.000 1.380 30 H HN 0.112 nan 8.280 nan 0.000 0.566 31 K N 0.189 120.314 120.400 -0.459 0.000 2.418 31 K HA 0.039 4.358 4.320 -0.001 0.000 0.195 31 K C -0.638 175.679 176.600 -0.472 0.000 1.035 31 K CA 0.241 56.259 56.287 -0.448 0.000 1.003 31 K CB 0.203 32.350 32.500 -0.588 0.000 0.793 31 K HN 0.406 nan 8.250 nan 0.000 0.494 32 Y N -0.354 119.865 120.300 -0.135 0.000 2.468 32 Y HA 0.436 4.986 4.550 -0.001 0.000 0.342 32 Y C 0.988 176.781 175.900 -0.178 0.000 1.021 32 Y CA -1.157 56.874 58.100 -0.115 0.000 1.079 32 Y CB 1.395 39.826 38.460 -0.049 0.000 1.226 32 Y HN -0.101 nan 8.280 nan 0.000 0.460 33 G N 2.777 111.587 108.800 0.016 0.000 2.527 33 G HA2 0.489 4.449 3.960 -0.001 0.000 0.248 33 G HA3 0.489 4.449 3.960 -0.001 0.000 0.248 33 G C -0.666 174.155 174.900 -0.131 0.000 1.231 33 G CA -0.540 44.510 45.100 -0.083 0.000 0.838 33 G HN 0.350 nan 8.290 nan 0.000 0.570 34 M N 1.179 120.653 119.600 -0.210 0.000 2.457 34 M HA 0.388 4.867 4.480 -0.001 0.000 0.300 34 M C -0.745 175.391 176.300 -0.274 0.000 1.141 34 M CA -0.641 54.535 55.300 -0.207 0.000 0.901 34 M CB 2.224 34.735 32.600 -0.149 0.000 1.687 34 M HN 0.578 nan 8.290 nan 0.000 0.449 35 H N -0.260 118.715 119.070 -0.158 0.000 2.771 35 H HA 0.496 5.052 4.556 -0.000 0.000 0.367 35 H C -1.455 173.721 175.328 -0.253 0.000 1.172 35 H CA -0.334 55.667 56.048 -0.078 0.000 1.186 35 H CB 2.031 31.820 29.762 0.044 0.000 1.790 35 H HN 0.677 nan 8.280 nan 0.000 0.556 36 W N 0.840 122.209 121.300 0.115 0.000 2.683 36 W HA 0.468 5.128 4.660 -0.000 0.000 0.329 36 W C -0.996 175.578 176.519 0.091 0.000 1.037 36 W CA -0.565 56.848 57.345 0.113 0.000 1.232 36 W CB 1.817 31.333 29.460 0.093 0.000 1.390 36 W HN 0.131 nan 8.180 nan 0.000 0.465 37 V N 4.502 124.705 119.914 0.480 0.000 2.588 37 V HA 0.553 4.672 4.120 -0.001 0.000 0.304 37 V C -0.103 176.220 176.094 0.382 0.000 1.042 37 V CA -1.212 61.325 62.300 0.395 0.000 0.877 37 V CB 1.571 33.657 31.823 0.437 0.000 0.996 37 V HN 0.595 nan 8.190 nan 0.000 0.425 38 R N 3.387 123.964 120.500 0.128 0.000 2.720 38 R HA 0.816 5.156 4.340 -0.001 0.000 0.272 38 R C -0.813 175.480 176.300 -0.011 0.000 0.991 38 R CA -0.875 55.082 56.100 -0.239 0.000 1.010 38 R CB 2.014 31.869 30.300 -0.742 0.000 1.141 38 R HN 0.660 nan 8.270 nan 0.000 0.494 39 Q N 1.713 121.477 119.800 -0.060 0.000 2.444 39 Q HA 0.379 4.719 4.340 -0.001 0.000 0.251 39 Q C -1.417 174.572 176.000 -0.019 0.000 0.939 39 Q CA -0.503 55.335 55.803 0.058 0.000 0.740 39 Q CB 1.982 30.873 28.738 0.256 0.000 1.308 39 Q HN 0.866 nan 8.270 nan 0.000 0.461 40 A N 5.253 128.062 122.820 -0.019 0.000 2.545 40 A HA 0.310 4.629 4.320 -0.001 0.000 0.253 40 A C -2.213 175.385 177.584 0.024 0.000 1.074 40 A CA -0.781 51.253 52.037 -0.005 0.000 0.760 40 A CB -0.343 18.663 19.000 0.010 0.000 1.005 40 A HN 0.573 nan 8.150 nan 0.000 0.506 41 P HA 0.164 nan 4.420 nan 0.000 0.258 41 P C 0.772 178.104 177.300 0.053 0.000 1.172 41 P CA 2.074 65.206 63.100 0.052 0.000 0.762 41 P CB 0.247 31.985 31.700 0.062 0.000 0.764 42 G N 2.153 110.987 108.800 0.056 0.000 2.392 42 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.290 42 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.290 42 G C -0.264 174.661 174.900 0.042 0.000 1.032 42 G CA -0.184 44.947 45.100 0.051 0.000 1.269 42 G HN 0.541 nan 8.290 nan 0.000 0.511 43 K N -1.209 119.215 120.400 0.040 0.000 2.735 43 K HA 0.595 4.914 4.320 -0.001 0.000 0.295 43 K C 0.625 177.247 176.600 0.037 0.000 1.052 43 K CA -0.248 56.060 56.287 0.035 0.000 0.853 43 K CB 0.732 33.252 32.500 0.034 0.000 1.535 43 K HN 0.832 nan 8.250 nan 0.000 0.383 44 G N 0.406 109.227 108.800 0.034 0.000 2.588 44 G HA2 0.478 4.438 3.960 -0.001 0.000 0.281 44 G HA3 0.478 4.438 3.960 -0.001 0.000 0.281 44 G C -0.206 174.724 174.900 0.049 0.000 1.236 44 G CA -0.683 44.435 45.100 0.031 0.000 0.969 44 G HN 0.317 nan 8.290 nan 0.000 0.504 45 L N 0.105 121.354 121.223 0.044 0.000 2.416 45 L HA 0.283 4.623 4.340 -0.001 0.000 0.272 45 L C 0.504 177.449 176.870 0.125 0.000 1.161 45 L CA 0.224 55.116 54.840 0.087 0.000 0.845 45 L CB 0.835 42.928 42.059 0.056 0.000 1.119 45 L HN 0.548 nan 8.230 nan 0.000 0.464 46 E N 3.071 123.367 120.200 0.159 0.000 2.244 46 E HA 0.108 4.458 4.350 -0.001 0.000 0.260 46 E C -1.444 175.307 176.600 0.251 0.000 0.884 46 E CA -0.827 55.681 56.400 0.180 0.000 0.777 46 E CB 1.176 30.947 29.700 0.118 0.000 1.197 46 E HN 0.471 nan 8.360 nan 0.000 0.416 47 W N 5.731 127.102 121.300 0.119 0.000 2.251 47 W HA 0.113 4.772 4.660 -0.001 0.000 0.327 47 W C -0.200 176.427 176.519 0.179 0.000 1.361 47 W CA 0.085 57.513 57.345 0.139 0.000 1.234 47 W CB 0.856 30.375 29.460 0.098 0.000 1.212 47 W HN 0.401 nan 8.180 nan 0.000 0.557 48 V N 4.959 124.605 119.914 -0.446 0.000 2.599 48 V HA 0.479 4.598 4.120 -0.001 0.000 0.237 48 V C 0.808 176.334 176.094 -0.946 0.000 1.081 48 V CA 1.067 63.124 62.300 -0.405 0.000 1.107 48 V CB -0.634 31.192 31.823 0.004 0.000 0.808 48 V HN 0.721 nan 8.190 nan 0.000 0.486 49 A N -0.343 121.833 122.820 -1.073 0.000 2.586 49 A HA 0.742 5.061 4.320 -0.001 0.000 0.291 49 A C -2.256 175.199 177.584 -0.214 0.000 1.062 49 A CA -0.334 51.205 52.037 -0.831 0.000 0.666 49 A CB 1.679 20.349 19.000 -0.551 0.000 1.281 49 A HN 0.260 nan 8.150 nan 0.000 0.421 50 L N 1.066 122.358 121.223 0.115 0.000 2.408 50 L HA 0.901 5.241 4.340 -0.001 0.000 0.268 50 L C -0.868 176.067 176.870 0.109 0.000 0.986 50 L CA -0.343 54.597 54.840 0.166 0.000 0.820 50 L CB 1.537 43.812 42.059 0.360 0.000 1.303 50 L HN 0.958 nan 8.230 nan 0.000 0.411 51 I N 1.531 122.110 120.570 0.014 0.000 3.869 51 I HA 0.433 4.603 4.170 -0.001 0.000 0.260 51 I C 0.286 176.402 176.117 -0.002 0.000 1.160 51 I CA -0.388 60.935 61.300 0.038 0.000 1.248 51 I CB 1.642 39.676 38.000 0.056 0.000 1.393 51 I HN 0.867 nan 8.210 nan 0.000 0.473 52 D N -0.017 120.353 120.400 -0.049 0.000 2.120 52 D HA -0.166 4.474 4.640 -0.001 0.000 0.202 52 D C 1.119 177.399 176.300 -0.034 0.000 0.972 52 D CA 1.475 55.431 54.000 -0.074 0.000 0.837 52 D CB -0.715 40.044 40.800 -0.069 0.000 0.989 52 D HN 0.632 nan 8.370 nan 0.000 0.469 53 D N -0.982 119.419 120.400 0.001 0.000 2.349 53 D HA 0.167 4.807 4.640 -0.001 0.000 0.215 53 D C 1.737 178.055 176.300 0.030 0.000 1.016 53 D CA 0.749 54.762 54.000 0.022 0.000 0.870 53 D CB -0.303 40.510 40.800 0.022 0.000 0.917 53 D HN 0.402 nan 8.370 nan 0.000 0.524 54 G N 0.184 108.999 108.800 0.026 0.000 2.148 54 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.254 54 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.254 54 G C 0.978 175.907 174.900 0.048 0.000 0.981 54 G CA 0.679 45.808 45.100 0.048 0.000 0.670 54 G HN 0.233 nan 8.290 nan 0.000 0.528 55 M N -0.873 118.748 119.600 0.034 0.000 2.486 55 M HA 0.230 4.710 4.480 -0.001 0.000 0.264 55 M C 1.359 177.669 176.300 0.017 0.000 1.125 55 M CA 0.952 56.268 55.300 0.026 0.000 1.144 55 M CB -0.147 32.465 32.600 0.020 0.000 1.353 55 M HN 0.243 nan 8.290 nan 0.000 0.466 56 R N 1.121 121.628 120.500 0.012 0.000 2.343 56 R HA 0.420 4.759 4.340 -0.001 0.000 0.320 56 R C -0.700 175.591 176.300 -0.015 0.000 0.956 56 R CA -0.191 55.891 56.100 -0.030 0.000 0.836 56 R CB 1.444 31.731 30.300 -0.022 0.000 1.151 56 R HN 0.050 nan 8.270 nan 0.000 0.450 57 K N 2.994 123.369 120.400 -0.042 0.000 2.376 57 K HA 0.328 4.648 4.320 -0.001 0.000 0.257 57 K C -1.282 175.347 176.600 0.047 0.000 0.939 57 K CA -0.644 55.688 56.287 0.075 0.000 0.809 57 K CB 1.931 34.568 32.500 0.228 0.000 1.121 57 K HN 0.397 nan 8.250 nan 0.000 0.425 58 Y N 1.816 122.264 120.300 0.248 0.000 2.335 58 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 58 Y C 0.303 176.352 175.900 0.248 0.000 0.977 58 Y CA -0.611 57.713 58.100 0.373 0.000 1.114 58 Y CB 1.358 40.095 38.460 0.461 0.000 1.182 58 Y HN 0.452 nan 8.280 nan 0.000 0.463 59 H N 0.744 120.064 119.070 0.418 0.000 2.622 59 H HA 0.344 4.900 4.556 -0.000 0.000 0.363 59 H C -0.344 175.149 175.328 0.275 0.000 1.151 59 H CA -0.857 55.312 56.048 0.202 0.000 1.184 59 H CB 2.247 32.196 29.762 0.311 0.000 1.643 59 H HN 0.699 nan 8.280 nan 0.000 0.531 60 S N 1.225 117.015 115.700 0.150 0.000 2.600 60 S HA -0.025 4.445 4.470 -0.001 0.000 0.265 60 S C 0.694 175.495 174.600 0.335 0.000 1.325 60 S CA -0.483 57.929 58.200 0.353 0.000 1.002 60 S CB 0.831 64.179 63.200 0.247 0.000 0.921 60 S HN 0.547 nan 8.310 nan 0.000 0.554 61 D N 1.309 121.879 120.400 0.284 0.000 2.178 61 D HA -0.056 4.584 4.640 -0.001 0.000 0.202 61 D C 2.140 178.577 176.300 0.228 0.000 0.974 61 D CA 1.581 55.717 54.000 0.227 0.000 0.841 61 D CB -0.564 40.325 40.800 0.149 0.000 0.953 61 D HN 0.690 nan 8.370 nan 0.000 0.478 62 S N 0.178 115.997 115.700 0.197 0.000 2.402 62 S HA -0.059 4.411 4.470 -0.001 0.000 0.229 62 S C 1.876 176.573 174.600 0.161 0.000 1.021 62 S CA 0.708 59.004 58.200 0.160 0.000 0.974 62 S CB 0.032 63.314 63.200 0.136 0.000 0.800 62 S HN 0.129 nan 8.310 nan 0.000 0.484 63 M N -0.425 119.285 119.600 0.183 0.000 2.466 63 M HA 0.274 4.754 4.480 -0.001 0.000 0.265 63 M C 0.435 176.846 176.300 0.185 0.000 1.122 63 M CA -0.324 55.071 55.300 0.158 0.000 1.157 63 M CB -1.247 31.427 32.600 0.123 0.000 1.352 63 M HN 0.426 nan 8.290 nan 0.000 0.464 64 W N 2.220 123.581 121.300 0.101 0.000 2.409 64 W HA 0.208 4.868 4.660 -0.001 0.000 0.338 64 W C 1.239 177.747 176.519 -0.018 0.000 1.273 64 W CA 2.470 59.831 57.345 0.026 0.000 1.299 64 W CB 0.182 29.665 29.460 0.038 0.000 1.192 64 W HN 0.692 nan 8.180 nan 0.000 0.565 65 G N 3.696 111.891 108.800 -1.009 0.000 2.253 65 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.251 65 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.251 65 G C 1.221 175.873 174.900 -0.413 0.000 0.998 65 G CA 0.642 45.192 45.100 -0.917 0.000 0.621 65 G HN 0.594 nan 8.290 nan 0.000 0.524 66 R N -0.368 119.991 120.500 -0.235 0.000 2.191 66 R HA 0.495 4.835 4.340 -0.001 0.000 0.196 66 R C 1.151 177.376 176.300 -0.124 0.000 0.991 66 R CA 1.036 57.057 56.100 -0.131 0.000 1.075 66 R CB 0.471 30.740 30.300 -0.051 0.000 1.040 66 R HN 0.863 nan 8.270 nan 0.000 0.526 67 V N -1.068 118.788 119.914 -0.097 0.000 2.815 67 V HA 0.669 4.789 4.120 -0.001 0.000 0.314 67 V C -0.783 175.299 176.094 -0.020 0.000 1.064 67 V CA -0.655 61.598 62.300 -0.077 0.000 0.952 67 V CB 2.212 33.989 31.823 -0.077 0.000 1.020 67 V HN 0.003 nan 8.190 nan 0.000 0.439 68 T N 4.974 119.518 114.554 -0.017 0.000 2.841 68 T HA 0.583 4.932 4.350 -0.001 0.000 0.285 68 T C -0.484 174.273 174.700 0.095 0.000 0.991 68 T CA -0.098 62.048 62.100 0.076 0.000 0.966 68 T CB 1.518 70.376 68.868 -0.016 0.000 0.962 68 T HN 0.909 nan 8.240 nan 0.000 0.438 69 I N 2.465 123.147 120.570 0.187 0.000 2.385 69 I HA 0.627 4.797 4.170 -0.001 0.000 0.294 69 I C -0.349 175.896 176.117 0.213 0.000 0.988 69 I CA 0.249 61.666 61.300 0.193 0.000 1.265 69 I CB 0.771 38.855 38.000 0.140 0.000 1.388 69 I HN 0.626 nan 8.210 nan 0.000 0.480 70 S N 6.174 122.043 115.700 0.281 0.000 2.638 70 S HA 0.698 5.168 4.470 -0.001 0.000 0.274 70 S C -1.376 173.449 174.600 0.374 0.000 1.157 70 S CA -0.904 57.463 58.200 0.278 0.000 0.826 70 S CB 2.140 65.482 63.200 0.236 0.000 1.139 70 S HN 0.761 nan 8.310 nan 0.000 0.474 71 R N 0.281 120.985 120.500 0.340 0.000 2.680 71 R HA 0.673 5.013 4.340 -0.001 0.000 0.269 71 R C -2.448 174.063 176.300 0.351 0.000 1.026 71 R CA -0.761 55.552 56.100 0.355 0.000 0.889 71 R CB 1.443 31.911 30.300 0.280 0.000 1.241 71 R HN 0.505 nan 8.270 nan 0.000 0.463 72 D N 1.276 121.892 120.400 0.360 0.000 2.438 72 D HA 0.235 4.874 4.640 -0.001 0.000 0.257 72 D C -0.259 176.202 176.300 0.267 0.000 1.148 72 D CA -0.575 53.593 54.000 0.281 0.000 0.902 72 D CB 0.986 41.963 40.800 0.295 0.000 1.062 72 D HN 0.519 nan 8.370 nan 0.000 0.518 73 N N 0.872 119.743 118.700 0.285 0.000 2.519 73 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 73 N C 1.580 177.205 175.510 0.191 0.000 1.062 73 N CA 0.718 53.964 53.050 0.327 0.000 0.910 73 N CB 0.181 38.807 38.487 0.231 0.000 0.958 73 N HN 0.478 nan 8.380 nan 0.000 0.445 74 S N -0.467 115.299 115.700 0.110 0.000 2.478 74 S HA 0.134 4.604 4.470 -0.001 0.000 0.222 74 S C 1.366 175.981 174.600 0.025 0.000 1.008 74 S CA 0.332 58.564 58.200 0.054 0.000 0.928 74 S CB 0.224 63.448 63.200 0.040 0.000 0.781 74 S HN 0.108 nan 8.310 nan 0.000 0.518 75 K N 0.609 121.017 120.400 0.014 0.000 2.387 75 K HA 0.271 4.590 4.320 -0.001 0.000 0.203 75 K C -0.437 176.047 176.600 -0.193 0.000 1.030 75 K CA -0.131 56.127 56.287 -0.049 0.000 1.099 75 K CB 0.136 32.639 32.500 0.005 0.000 0.863 75 K HN 0.178 nan 8.250 nan 0.000 0.529 76 N N 1.678 120.202 118.700 -0.293 0.000 2.721 76 N HA -0.127 4.613 4.740 -0.001 0.000 0.249 76 N C -1.323 173.433 175.510 -1.256 0.000 1.072 76 N CA 1.237 53.782 53.050 -0.842 0.000 0.710 76 N CB -1.258 36.900 38.487 -0.549 0.000 0.993 76 N HN 0.138 nan 8.380 nan 0.000 0.547 77 T N 0.019 114.058 114.554 -0.860 0.000 2.863 77 T HA 0.631 4.981 4.350 -0.001 0.000 0.285 77 T C -0.128 174.329 174.700 -0.406 0.000 1.009 77 T CA -0.660 61.050 62.100 -0.649 0.000 0.989 77 T CB 2.433 70.990 68.868 -0.519 0.000 1.004 77 T HN 0.167 nan 8.240 nan 0.000 0.455 78 L N 3.107 124.141 121.223 -0.316 0.000 2.334 78 L HA 0.714 5.054 4.340 -0.001 0.000 0.276 78 L C -1.740 175.076 176.870 -0.090 0.000 1.014 78 L CA -0.507 54.315 54.840 -0.030 0.000 0.815 78 L CB 0.841 42.913 42.059 0.022 0.000 1.268 78 L HN 0.630 nan 8.230 nan 0.000 0.428 79 Y N 4.292 124.849 120.300 0.427 0.000 2.562 79 Y HA 0.739 5.289 4.550 -0.000 0.000 0.343 79 Y C -0.939 175.172 175.900 0.351 0.000 1.025 79 Y CA -0.924 57.398 58.100 0.370 0.000 1.082 79 Y CB 1.928 40.484 38.460 0.160 0.000 1.264 79 Y HN 0.481 nan 8.280 nan 0.000 0.478 80 L N 2.318 123.585 121.223 0.074 0.000 2.482 80 L HA 0.494 4.834 4.340 -0.001 0.000 0.269 80 L C -1.256 175.443 176.870 -0.284 0.000 0.967 80 L CA -0.488 54.122 54.840 -0.384 0.000 0.851 80 L CB 1.756 43.036 42.059 -1.299 0.000 1.242 80 L HN 0.706 nan 8.230 nan 0.000 0.404 81 Q N 4.098 123.790 119.800 -0.180 0.000 2.293 81 Q HA 0.880 5.220 4.340 -0.001 0.000 0.261 81 Q C -1.924 173.968 176.000 -0.180 0.000 0.960 81 Q CA -0.129 55.578 55.803 -0.160 0.000 0.882 81 Q CB 1.588 30.262 28.738 -0.108 0.000 1.275 81 Q HN 0.723 nan 8.270 nan 0.000 0.445 82 L N 1.796 122.989 121.223 -0.049 0.000 2.582 82 L HA 0.830 5.170 4.340 -0.001 0.000 0.257 82 L C -1.101 175.754 176.870 -0.025 0.000 0.974 82 L CA -0.638 54.178 54.840 -0.040 0.000 0.851 82 L CB 2.172 44.207 42.059 -0.041 0.000 1.424 82 L HN 0.603 nan 8.230 nan 0.000 0.412 83 K N 0.404 120.798 120.400 -0.012 0.000 2.375 83 K HA 0.814 5.134 4.320 -0.001 0.000 0.249 83 K C 0.589 177.190 176.600 0.001 0.000 0.942 83 K CA 0.022 56.305 56.287 -0.006 0.000 0.806 83 K CB 1.205 33.705 32.500 0.001 0.000 1.227 83 K HN 0.668 nan 8.250 nan 0.000 0.430 84 V N 0.769 120.677 119.914 -0.009 0.000 2.546 84 V HA -0.217 3.903 4.120 -0.001 0.000 0.254 84 V C 1.711 177.807 176.094 0.003 0.000 1.076 84 V CA 2.917 65.210 62.300 -0.012 0.000 1.087 84 V CB -0.672 31.133 31.823 -0.031 0.000 0.674 84 V HN 0.907 nan 8.190 nan 0.000 0.470 85 E N 0.434 120.640 120.200 0.011 0.000 2.482 85 E HA -0.047 4.302 4.350 -0.001 0.000 0.196 85 E C 1.525 178.153 176.600 0.047 0.000 1.047 85 E CA 0.719 57.133 56.400 0.023 0.000 0.869 85 E CB -0.081 29.633 29.700 0.023 0.000 0.836 85 E HN 0.755 nan 8.360 nan 0.000 0.520 86 D N 0.383 120.819 120.400 0.060 0.000 2.363 86 D HA -0.030 4.609 4.640 -0.001 0.000 0.220 86 D C -0.082 176.311 176.300 0.155 0.000 0.994 86 D CA 0.479 54.546 54.000 0.113 0.000 0.890 86 D CB -0.143 40.712 40.800 0.092 0.000 0.906 86 D HN 0.038 nan 8.370 nan 0.000 0.530 87 T N 1.512 116.125 114.554 0.098 0.000 2.792 87 T HA 0.374 4.723 4.350 -0.001 0.000 0.286 87 T C 0.262 175.007 174.700 0.075 0.000 0.970 87 T CA 0.154 62.311 62.100 0.095 0.000 1.187 87 T CB 0.526 69.427 68.868 0.056 0.000 0.915 87 T HN 0.155 nan 8.240 nan 0.000 0.529 88 A N 4.197 127.070 122.820 0.087 0.000 2.544 88 A HA 0.615 4.935 4.320 -0.001 0.000 0.291 88 A C -1.020 176.533 177.584 -0.052 0.000 1.055 88 A CA -0.896 51.108 52.037 -0.054 0.000 0.651 88 A CB 1.062 19.887 19.000 -0.292 0.000 1.296 88 A HN 0.603 nan 8.150 nan 0.000 0.431 89 M N 1.043 120.551 119.600 -0.153 0.000 2.188 89 M HA 0.432 4.912 4.480 -0.001 0.000 0.357 89 M C -1.624 174.448 176.300 -0.379 0.000 1.204 89 M CA 0.202 55.384 55.300 -0.196 0.000 1.095 89 M CB 0.063 32.518 32.600 -0.243 0.000 1.604 89 M HN 0.570 nan 8.290 nan 0.000 0.464 90 F N 3.814 123.682 119.950 -0.138 0.000 2.388 90 F HA 0.426 4.953 4.527 -0.000 0.000 0.358 90 F C -0.564 175.294 175.800 0.097 0.000 1.122 90 F CA -0.244 57.790 58.000 0.056 0.000 1.056 90 F CB 0.751 39.767 39.000 0.027 0.000 1.155 90 F HN 0.349 nan 8.300 nan 0.000 0.461 91 F N 2.371 122.624 119.950 0.505 0.000 2.422 91 F HA 0.443 4.970 4.527 -0.001 0.000 0.333 91 F C 0.162 176.144 175.800 0.304 0.000 1.095 91 F CA -0.965 57.292 58.000 0.429 0.000 1.038 91 F CB 1.227 40.522 39.000 0.492 0.000 1.156 91 F HN 0.326 nan 8.300 nan 0.000 0.483 92 c N 3.683 122.405 118.600 0.204 0.000 2.273 92 c HA 0.903 5.473 4.570 -0.001 0.000 0.328 92 c C -0.210 173.744 174.090 -0.227 0.000 1.275 92 c CA -0.271 55.851 56.329 -0.345 0.000 1.704 92 c CB -1.245 41.003 42.510 -0.437 0.000 2.326 92 c HN 0.878 nan 8.230 nan 0.000 0.517 93 A N 6.257 128.833 122.820 -0.407 0.000 2.414 93 A HA 0.775 5.094 4.320 -0.001 0.000 0.306 93 A C -0.641 176.731 177.584 -0.353 0.000 1.054 93 A CA -0.658 51.002 52.037 -0.629 0.000 0.724 93 A CB 0.918 19.124 19.000 -1.325 0.000 1.267 93 A HN 0.952 nan 8.150 nan 0.000 0.418 94 R N 1.093 121.381 120.500 -0.354 0.000 2.357 94 R HA 0.355 4.695 4.340 -0.001 0.000 0.296 94 R C -0.518 175.704 176.300 -0.130 0.000 1.052 94 R CA -0.293 55.660 56.100 -0.246 0.000 0.988 94 R CB 0.728 30.755 30.300 -0.455 0.000 1.025 94 R HN 0.748 nan 8.270 nan 0.000 0.469 95 E N 3.147 123.350 120.200 0.005 0.000 2.223 95 E HA 0.217 4.567 4.350 -0.001 0.000 0.282 95 E C -0.970 175.667 176.600 0.062 0.000 1.046 95 E CA -0.204 56.255 56.400 0.099 0.000 0.857 95 E CB 1.198 30.942 29.700 0.072 0.000 1.055 95 E HN 0.630 nan 8.360 nan 0.000 0.409 96 A N 3.640 126.480 122.820 0.033 0.000 2.498 96 A HA 0.561 4.881 4.320 -0.001 0.000 0.239 96 A C 0.559 178.207 177.584 0.108 0.000 1.068 96 A CA 0.640 52.710 52.037 0.054 0.000 0.766 96 A CB 0.178 19.187 19.000 0.014 0.000 1.003 96 A HN 0.732 nan 8.150 nan 0.000 0.497 97 G N -0.637 108.264 108.800 0.168 0.000 2.559 97 G HA2 0.806 4.766 3.960 -0.001 0.000 0.291 97 G HA3 0.806 4.766 3.960 -0.001 0.000 0.291 97 G C -0.389 174.514 174.900 0.004 0.000 1.424 97 G CA 0.235 45.369 45.100 0.057 0.000 0.786 97 G HN 2.096 nan 8.290 nan 0.000 0.485 98 G N -1.165 107.599 108.800 -0.060 0.000 2.344 98 G HA2 0.552 4.512 3.960 -0.001 0.000 0.282 98 G HA3 0.552 4.512 3.960 -0.001 0.000 0.282 98 G C -2.765 172.102 174.900 -0.055 0.000 1.281 98 G CA 0.232 45.289 45.100 -0.072 0.000 0.877 98 G HN 0.649 nan 8.290 nan 0.000 0.494 99 P HA 0.180 nan 4.420 nan 0.000 0.259 99 P C 0.113 177.401 177.300 -0.019 0.000 1.480 99 P CA 0.128 63.210 63.100 -0.030 0.000 0.842 99 P CB -0.388 31.298 31.700 -0.024 0.000 1.513 100 M N 1.341 120.924 119.600 -0.028 0.000 2.135 100 M HA 0.089 4.569 4.480 -0.001 0.000 0.345 100 M C 1.048 177.351 176.300 0.006 0.000 1.340 100 M CA -0.130 55.093 55.300 -0.128 0.000 1.162 100 M CB 0.727 33.080 32.600 -0.412 0.000 1.570 100 M HN -0.174 nan 8.290 nan 0.000 0.454 101 D N 1.525 121.881 120.400 -0.073 0.000 2.327 101 D HA 0.039 4.679 4.640 -0.001 0.000 0.205 101 D C 0.111 176.401 176.300 -0.017 0.000 0.989 101 D CA 0.518 54.503 54.000 -0.025 0.000 0.873 101 D CB 0.296 41.051 40.800 -0.075 0.000 0.955 101 D HN 0.313 nan 8.370 nan 0.000 0.515 102 V N 0.248 120.079 119.914 -0.139 0.000 2.588 102 V HA 0.476 4.595 4.120 -0.001 0.000 0.304 102 V C -1.344 174.690 176.094 -0.100 0.000 1.042 102 V CA -0.921 61.321 62.300 -0.097 0.000 0.877 102 V CB 1.833 33.484 31.823 -0.286 0.000 0.996 102 V HN 0.055 nan 8.190 nan 0.000 0.425 103 W N 1.630 122.899 121.300 -0.051 0.000 2.936 103 W HA 0.756 5.416 4.660 -0.000 0.000 0.338 103 W C 0.496 177.051 176.519 0.060 0.000 1.121 103 W CA -0.432 56.913 57.345 0.001 0.000 1.209 103 W CB 2.126 31.564 29.460 -0.036 0.000 1.420 103 W HN 0.793 nan 8.180 nan 0.000 0.516 104 G N 0.017 109.047 108.800 0.383 0.000 2.522 104 G HA2 0.472 4.432 3.960 -0.001 0.000 0.304 104 G HA3 0.472 4.432 3.960 -0.001 0.000 0.304 104 G C 0.555 175.713 174.900 0.430 0.000 1.210 104 G CA -0.076 45.210 45.100 0.311 0.000 0.960 104 G HN 0.574 nan 8.290 nan 0.000 0.497 105 K N -1.006 119.569 120.400 0.292 0.000 2.432 105 K HA 0.492 4.811 4.320 -0.001 0.000 0.196 105 K C 1.347 178.066 176.600 0.200 0.000 1.038 105 K CA 1.229 57.682 56.287 0.277 0.000 0.986 105 K CB -0.803 31.792 32.500 0.159 0.000 0.782 105 K HN 2.567 nan 8.250 nan 0.000 0.485 106 G N -1.557 107.286 108.800 0.072 0.000 2.690 106 G HA2 0.029 3.988 3.960 -0.001 0.000 0.686 106 G HA3 0.029 3.988 3.960 -0.001 0.000 0.686 106 G C -0.245 174.603 174.900 -0.087 0.000 1.277 106 G CA -0.110 44.816 45.100 -0.290 0.000 0.799 106 G HN 0.801 nan 8.290 nan 0.000 0.613 107 T N 0.035 114.573 114.554 -0.028 0.000 2.841 107 T HA 0.675 5.025 4.350 -0.001 0.000 0.285 107 T C 0.328 175.066 174.700 0.063 0.000 0.991 107 T CA 0.677 62.806 62.100 0.048 0.000 0.966 107 T CB 1.335 70.264 68.868 0.102 0.000 0.962 107 T HN 1.555 nan 8.240 nan 0.000 0.438 108 T N 3.804 118.387 114.554 0.049 0.000 2.806 108 T HA 0.584 4.934 4.350 -0.001 0.000 0.290 108 T C -0.554 174.209 174.700 0.105 0.000 0.966 108 T CA -0.462 61.682 62.100 0.074 0.000 1.060 108 T CB 0.286 69.179 68.868 0.042 0.000 0.927 108 T HN 0.374 nan 8.240 nan 0.000 0.485 109 V N 6.080 126.091 119.914 0.162 0.000 2.357 109 V HA 0.413 4.533 4.120 -0.001 0.000 0.284 109 V C 0.316 176.483 176.094 0.121 0.000 1.018 109 V CA -0.712 61.666 62.300 0.131 0.000 0.841 109 V CB 1.579 33.487 31.823 0.143 0.000 0.991 109 V HN 1.063 nan 8.190 nan 0.000 0.437 110 T N 4.649 119.262 114.554 0.099 0.000 2.772 110 T HA 0.461 4.810 4.350 -0.001 0.000 0.288 110 T C -0.213 174.542 174.700 0.090 0.000 0.994 110 T CA -0.397 61.767 62.100 0.107 0.000 0.951 110 T CB 1.305 70.259 68.868 0.143 0.000 0.933 110 T HN 0.335 nan 8.240 nan 0.000 0.447 111 V N 3.167 123.119 119.914 0.063 0.000 2.348 111 V HA 0.707 4.827 4.120 -0.001 0.000 0.270 111 V C 0.257 176.358 176.094 0.011 0.000 1.037 111 V CA -0.500 61.821 62.300 0.033 0.000 0.872 111 V CB 0.853 32.687 31.823 0.018 0.000 1.002 111 V HN 0.901 nan 8.190 nan 0.000 0.464 112 S N 2.672 118.377 115.700 0.007 0.000 2.566 112 S HA 0.385 4.855 4.470 -0.001 0.000 0.273 112 S C 0.743 175.267 174.600 -0.126 0.000 1.157 112 S CA 0.068 58.229 58.200 -0.065 0.000 0.938 112 S CB 2.114 65.296 63.200 -0.030 0.000 1.087 112 S HN 0.852 nan 8.310 nan 0.000 0.474 113 S N 2.874 118.472 115.700 -0.171 0.000 2.501 113 S HA 0.364 4.834 4.470 -0.001 0.000 0.220 113 S C 1.039 175.488 174.600 -0.252 0.000 0.997 113 S CA 0.240 58.343 58.200 -0.162 0.000 0.919 113 S CB -0.288 62.841 63.200 -0.118 0.000 0.778 113 S HN 1.096 nan 8.310 nan 0.000 0.523 114 A N 1.739 124.287 122.820 -0.454 0.000 2.448 114 A HA 0.586 4.906 4.320 -0.001 0.000 0.239 114 A C 0.475 177.680 177.584 -0.632 0.000 1.080 114 A CA -0.098 51.561 52.037 -0.630 0.000 0.779 114 A CB 0.270 18.698 19.000 -0.953 0.000 1.026 114 A HN 0.363 nan 8.150 nan 0.000 0.499 115 S N -0.892 114.623 115.700 -0.308 0.000 2.726 115 S HA 0.601 5.071 4.470 -0.001 0.000 0.308 115 S C 0.110 174.828 174.600 0.197 0.000 1.115 115 S CA -0.337 57.850 58.200 -0.022 0.000 0.965 115 S CB 0.927 64.129 63.200 0.004 0.000 1.145 115 S HN 0.842 nan 8.310 nan 0.000 0.532 116 T N 2.813 117.538 114.554 0.285 0.000 2.822 116 T HA 0.237 4.586 4.350 -0.001 0.000 0.288 116 T C -0.264 174.596 174.700 0.266 0.000 0.991 116 T CA 0.548 62.848 62.100 0.333 0.000 1.176 116 T CB -0.232 68.760 68.868 0.206 0.000 0.951 116 T HN 0.519 nan 8.240 nan 0.000 0.526 117 K N 2.215 122.825 120.400 0.349 0.000 2.513 117 K HA 0.579 4.899 4.320 -0.001 0.000 0.251 117 K C 0.012 176.776 176.600 0.273 0.000 0.939 117 K CA -0.589 55.849 56.287 0.252 0.000 0.793 117 K CB 1.468 34.087 32.500 0.199 0.000 1.241 117 K HN 0.601 nan 8.250 nan 0.000 0.431 118 G N 3.818 112.738 108.800 0.199 0.000 2.503 118 G HA2 0.398 4.358 3.960 -0.001 0.000 0.257 118 G HA3 0.398 4.358 3.960 -0.001 0.000 0.257 118 G C -2.331 172.606 174.900 0.063 0.000 1.214 118 G CA -1.249 43.947 45.100 0.161 0.000 0.839 118 G HN 0.564 nan 8.290 nan 0.000 0.559 119 P HA 0.256 nan 4.420 nan 0.000 0.276 119 P C -0.439 176.837 177.300 -0.041 0.000 1.252 119 P CA -0.422 62.688 63.100 0.016 0.000 0.802 119 P CB 1.487 33.153 31.700 -0.055 0.000 1.035 120 S N -0.088 115.574 115.700 -0.062 0.000 2.437 120 S HA 0.405 4.874 4.470 -0.001 0.000 0.305 120 S C -0.382 173.964 174.600 -0.424 0.000 1.109 120 S CA -0.567 57.475 58.200 -0.264 0.000 1.099 120 S CB 0.392 63.486 63.200 -0.178 0.000 1.004 120 S HN 0.153 nan 8.310 nan 0.000 0.475 121 V N 5.359 124.933 119.914 -0.567 0.000 2.384 121 V HA 0.570 4.690 4.120 -0.001 0.000 0.287 121 V C -1.046 174.683 176.094 -0.608 0.000 1.020 121 V CA -0.542 61.503 62.300 -0.424 0.000 0.850 121 V CB 0.634 32.321 31.823 -0.226 0.000 0.987 121 V HN 0.736 nan 8.190 nan 0.000 0.436 122 F N 5.784 125.754 119.950 0.034 0.000 2.532 122 F HA 0.663 5.189 4.527 -0.001 0.000 0.321 122 F C -2.260 173.575 175.800 0.057 0.000 1.089 122 F CA -2.812 55.212 58.000 0.041 0.000 0.926 122 F CB 2.154 41.179 39.000 0.041 0.000 1.168 122 F HN 0.282 nan 8.300 nan 0.000 0.459 123 P HA 0.273 nan 4.420 nan 0.000 0.284 123 P C -0.873 176.537 177.300 0.183 0.000 1.253 123 P CA -0.230 62.986 63.100 0.192 0.000 0.800 123 P CB 1.347 33.143 31.700 0.160 0.000 0.961 124 L N 2.238 123.571 121.223 0.183 0.000 2.417 124 L HA 0.411 4.751 4.340 -0.001 0.000 0.258 124 L C 0.875 177.815 176.870 0.117 0.000 1.088 124 L CA -0.876 54.046 54.840 0.137 0.000 0.975 124 L CB 0.423 42.565 42.059 0.138 0.000 1.341 124 L HN 0.383 nan 8.230 nan 0.000 0.431 125 A N 4.691 127.571 122.820 0.099 0.000 2.540 125 A HA 0.393 4.713 4.320 -0.001 0.000 0.239 125 A C -2.046 175.571 177.584 0.054 0.000 1.061 125 A CA -0.681 51.406 52.037 0.083 0.000 0.758 125 A CB -0.444 18.601 19.000 0.074 0.000 0.991 125 A HN 0.365 nan 8.150 nan 0.000 0.502 126 P HA 0.382 nan 4.420 nan 0.000 0.274 126 P C -0.262 177.052 177.300 0.023 0.000 1.231 126 P CA -0.030 63.081 63.100 0.017 0.000 0.790 126 P CB 1.316 33.016 31.700 -0.000 0.000 0.951 127 S N -0.702 115.006 115.700 0.013 0.000 2.757 127 S HA 0.296 4.765 4.470 -0.001 0.000 0.285 127 S C 1.194 175.797 174.600 0.006 0.000 1.196 127 S CA 0.094 58.302 58.200 0.014 0.000 0.856 127 S CB 0.233 63.442 63.200 0.015 0.000 1.212 127 S HN 0.401 nan 8.310 nan 0.000 0.516 128 S N 0.708 116.412 115.700 0.006 0.000 2.370 128 S HA -0.080 4.389 4.470 -0.001 0.000 0.226 128 S C 2.169 176.769 174.600 -0.000 0.000 1.033 128 S CA 1.582 59.783 58.200 0.003 0.000 1.011 128 S CB -1.574 61.629 63.200 0.004 0.000 0.852 128 S HN 1.371 nan 8.310 nan 0.000 0.457 129 K N 1.546 121.947 120.400 0.001 0.000 2.281 129 K HA 0.057 4.376 4.320 -0.001 0.000 0.203 129 K C 1.582 178.180 176.600 -0.004 0.000 1.046 129 K CA 1.405 57.691 56.287 -0.001 0.000 0.938 129 K CB -1.101 31.400 32.500 0.000 0.000 0.737 129 K HN 0.886 nan 8.250 nan 0.000 0.458 134 S N 1.401 117.090 115.700 -0.019 0.000 2.669 134 S HA 0.790 5.260 4.470 -0.001 0.000 0.315 134 S C 1.053 175.644 174.600 -0.016 0.000 1.106 134 S CA 0.273 58.463 58.200 -0.016 0.000 1.107 134 S CB 0.667 63.857 63.200 -0.017 0.000 0.990 134 S HN 1.795 nan 8.310 nan 0.000 0.471 135 G N 2.441 111.234 108.800 -0.012 0.000 2.574 135 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.301 135 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.301 135 G C 1.170 176.065 174.900 -0.010 0.000 1.166 135 G CA 0.617 45.711 45.100 -0.010 0.000 0.971 135 G HN 1.829 nan 8.290 nan 0.000 0.542 136 G N 0.451 109.244 108.800 -0.011 0.000 3.042 136 G HA2 0.488 4.448 3.960 -0.001 0.000 0.212 136 G HA3 0.488 4.448 3.960 -0.001 0.000 0.212 136 G C 0.720 175.610 174.900 -0.016 0.000 1.166 136 G CA 1.813 46.908 45.100 -0.009 0.000 0.767 136 G HN 1.706 nan 8.290 nan 0.000 0.546 137 T N -1.830 112.710 114.554 -0.024 0.000 2.856 137 T HA 0.758 5.108 4.350 -0.001 0.000 0.283 137 T C -0.539 174.133 174.700 -0.047 0.000 1.008 137 T CA -0.566 61.510 62.100 -0.040 0.000 0.997 137 T CB 2.549 71.389 68.868 -0.046 0.000 0.992 137 T HN 0.370 nan 8.240 nan 0.000 0.454 138 A N 1.450 124.228 122.820 -0.069 0.000 2.386 138 A HA 0.895 5.214 4.320 -0.001 0.000 0.311 138 A C -0.085 177.429 177.584 -0.116 0.000 1.068 138 A CA -0.996 50.996 52.037 -0.075 0.000 0.743 138 A CB 1.177 20.140 19.000 -0.062 0.000 1.258 138 A HN 1.415 nan 8.150 nan 0.000 0.429 139 A N 1.513 124.279 122.820 -0.091 0.000 2.301 139 A HA 0.763 5.083 4.320 -0.001 0.000 0.312 139 A C -0.445 177.079 177.584 -0.100 0.000 1.182 139 A CA -0.317 51.657 52.037 -0.104 0.000 0.826 139 A CB 0.072 19.041 19.000 -0.052 0.000 1.134 139 A HN 1.947 nan 8.150 nan 0.000 0.501 140 L N -0.097 121.035 121.223 -0.153 0.000 2.469 140 L HA 1.056 5.395 4.340 -0.001 0.000 0.256 140 L C -0.059 176.763 176.870 -0.079 0.000 1.006 140 L CA -0.120 54.664 54.840 -0.093 0.000 0.832 140 L CB 1.633 43.633 42.059 -0.099 0.000 1.421 140 L HN 1.030 nan 8.230 nan 0.000 0.410 141 G N -0.873 108.011 108.800 0.139 0.000 2.706 141 G HA2 0.621 4.581 3.960 -0.001 0.000 0.307 141 G HA3 0.621 4.581 3.960 -0.001 0.000 0.307 141 G C -1.931 173.269 174.900 0.500 0.000 1.307 141 G CA -0.581 44.740 45.100 0.369 0.000 0.790 141 G HN 0.780 nan 8.290 nan 0.000 0.503 142 c N -0.216 118.655 118.600 0.452 0.000 2.431 142 c HA 0.628 5.198 4.570 -0.001 0.000 0.321 142 c C -0.494 173.719 174.090 0.205 0.000 1.202 142 c CA -0.567 55.909 56.329 0.244 0.000 1.398 142 c CB 0.476 43.021 42.510 0.059 0.000 2.047 142 c HN 0.726 nan 8.230 nan 0.000 0.465 143 L N 5.317 126.657 121.223 0.195 0.000 2.260 143 L HA 0.603 4.942 4.340 -0.001 0.000 0.289 143 L C -0.408 176.567 176.870 0.175 0.000 1.057 143 L CA 0.349 55.313 54.840 0.207 0.000 0.811 143 L CB 0.959 43.171 42.059 0.255 0.000 1.184 143 L HN 0.513 nan 8.230 nan 0.000 0.429 144 V N 6.207 126.218 119.914 0.161 0.000 2.259 144 V HA 0.371 4.491 4.120 -0.001 0.000 0.267 144 V C 0.393 176.635 176.094 0.246 0.000 1.051 144 V CA -0.650 61.731 62.300 0.135 0.000 0.830 144 V CB 0.244 32.114 31.823 0.078 0.000 1.080 144 V HN 0.677 nan 8.190 nan 0.000 0.467 145 K N 2.240 122.768 120.400 0.214 0.000 2.110 145 K HA 0.305 4.625 4.320 -0.001 0.000 0.263 145 K C -0.216 176.495 176.600 0.185 0.000 0.975 145 K CA -0.610 55.809 56.287 0.221 0.000 0.895 145 K CB 0.808 33.492 32.500 0.307 0.000 1.060 145 K HN 0.642 nan 8.250 nan 0.000 0.448 146 D N 2.116 122.577 120.400 0.103 0.000 2.890 146 D HA -0.233 4.407 4.640 -0.001 0.000 0.226 146 D C -0.801 175.561 176.300 0.103 0.000 1.207 146 D CA 1.195 55.229 54.000 0.056 0.000 0.764 146 D CB -1.218 39.623 40.800 0.069 0.000 0.948 146 D HN 0.413 nan 8.370 nan 0.000 0.404 147 Y N -1.290 119.052 120.300 0.071 0.000 2.621 147 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 147 Y C -0.950 175.100 175.900 0.250 0.000 1.074 147 Y CA -1.801 56.297 58.100 -0.004 0.000 1.149 147 Y CB 1.513 39.762 38.460 -0.352 0.000 1.302 147 Y HN -0.018 nan 8.280 nan 0.000 0.501 148 F N 2.315 122.440 119.950 0.292 0.000 2.654 148 F HA 0.597 5.124 4.527 -0.000 0.000 0.314 148 F C -2.976 173.103 175.800 0.464 0.000 1.116 148 F CA -2.032 56.188 58.000 0.367 0.000 1.017 148 F CB 2.240 41.381 39.000 0.236 0.000 1.285 148 F HN 0.451 nan 8.300 nan 0.000 0.448 149 P HA 0.186 nan 4.420 nan 0.000 0.297 149 P C 0.356 177.507 177.300 -0.248 0.000 1.307 149 P CA 0.077 62.695 63.100 -0.803 0.000 0.773 149 P CB 0.896 32.115 31.700 -0.803 0.000 1.265 150 E N -0.142 119.722 120.200 -0.560 0.000 2.149 150 E HA -0.161 4.188 4.350 -0.001 0.000 0.215 150 E C -0.998 175.524 176.600 -0.130 0.000 1.055 150 E CA 1.812 57.886 56.400 -0.544 0.000 0.870 150 E CB -2.025 27.330 29.700 -0.575 0.000 0.764 150 E HN 0.483 nan 8.360 nan 0.000 0.463 151 P HA 0.081 nan 4.420 nan 0.000 0.273 151 P C -0.755 176.513 177.300 -0.054 0.000 1.319 151 P CA 0.255 63.311 63.100 -0.072 0.000 0.885 151 P CB 0.778 32.424 31.700 -0.090 0.000 1.015 152 V N 4.526 124.341 119.914 -0.164 0.000 2.555 152 V HA 0.392 4.512 4.120 -0.001 0.000 0.302 152 V C 0.303 176.301 176.094 -0.161 0.000 1.038 152 V CA -0.095 62.037 62.300 -0.280 0.000 0.887 152 V CB 2.289 33.661 31.823 -0.752 0.000 0.991 152 V HN 0.441 nan 8.190 nan 0.000 0.434 153 T N 4.476 118.949 114.554 -0.134 0.000 2.829 153 T HA 0.743 5.093 4.350 -0.001 0.000 0.280 153 T C -0.450 174.185 174.700 -0.108 0.000 0.999 153 T CA -0.311 61.730 62.100 -0.098 0.000 0.983 153 T CB 1.723 70.541 68.868 -0.082 0.000 0.968 153 T HN 0.390 nan 8.240 nan 0.000 0.446 163 S N -0.691 115.037 115.700 0.047 0.000 3.476 163 S HA -0.130 4.340 4.470 -0.001 0.000 0.309 163 S C 1.288 175.907 174.600 0.031 0.000 1.222 163 S CA 1.772 59.983 58.200 0.018 0.000 0.922 163 S CB -1.454 61.750 63.200 0.007 0.000 1.023 163 S HN 1.141 nan 8.310 nan 0.000 0.591 164 G N -0.261 108.575 108.800 0.061 0.000 2.213 164 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.226 164 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.226 164 G C 0.885 175.829 174.900 0.073 0.000 0.992 164 G CA 0.846 45.984 45.100 0.063 0.000 0.632 164 G HN 1.708 nan 8.290 nan 0.000 0.511 165 A N -0.435 122.431 122.820 0.077 0.000 2.070 165 A HA 0.492 4.812 4.320 -0.001 0.000 0.220 165 A C 1.192 178.833 177.584 0.094 0.000 1.159 165 A CA 1.381 53.462 52.037 0.073 0.000 0.656 165 A CB 0.014 19.052 19.000 0.064 0.000 0.800 165 A HN 0.955 nan 8.150 nan 0.000 0.453 166 L N 0.410 121.715 121.223 0.137 0.000 2.319 166 L HA 0.354 4.693 4.340 -0.001 0.000 0.281 166 L C 0.907 177.855 176.870 0.129 0.000 1.005 166 L CA 0.257 55.182 54.840 0.143 0.000 0.828 166 L CB 1.883 44.073 42.059 0.219 0.000 1.227 166 L HN 0.412 nan 8.230 nan 0.000 0.415 167 T N -2.572 112.025 114.554 0.072 0.000 2.992 167 T HA 0.135 4.484 4.350 -0.001 0.000 0.255 167 T C 0.671 175.382 174.700 0.018 0.000 0.938 167 T CA -0.142 61.991 62.100 0.055 0.000 0.895 167 T CB 0.311 69.207 68.868 0.047 0.000 1.221 167 T HN 0.334 nan 8.240 nan 0.000 0.512 168 S N 1.812 117.515 115.700 0.005 0.000 2.448 168 S HA 0.619 5.089 4.470 -0.001 0.000 0.279 168 S C 0.781 175.350 174.600 -0.052 0.000 1.195 168 S CA 0.376 58.566 58.200 -0.016 0.000 1.051 168 S CB 0.084 63.279 63.200 -0.008 0.000 0.948 168 S HN 1.154 nan 8.310 nan 0.000 0.493 172 H N 1.531 120.543 119.070 -0.097 0.000 2.934 172 H HA 0.704 5.260 4.556 -0.001 0.000 0.340 172 H C -0.760 174.487 175.328 -0.135 0.000 1.008 172 H CA 0.010 55.946 56.048 -0.186 0.000 1.317 172 H CB 1.986 31.529 29.762 -0.364 0.000 1.670 172 H HN 0.636 nan 8.280 nan 0.000 0.516 173 T N 6.285 120.503 114.554 -0.559 0.000 2.756 173 T HA 0.268 4.618 4.350 -0.001 0.000 0.290 173 T C -0.376 174.046 174.700 -0.464 0.000 0.985 173 T CA -0.410 61.537 62.100 -0.256 0.000 0.955 173 T CB -0.162 68.654 68.868 -0.086 0.000 0.930 173 T HN 0.270 nan 8.240 nan 0.000 0.451 174 F N 4.825 124.739 119.950 -0.061 0.000 2.418 174 F HA 0.347 4.874 4.527 -0.001 0.000 0.341 174 F C -1.314 174.515 175.800 0.048 0.000 1.120 174 F CA -2.093 55.939 58.000 0.054 0.000 1.232 174 F CB 0.219 39.313 39.000 0.157 0.000 1.175 174 F HN 0.347 nan 8.300 nan 0.000 0.569 175 P HA 0.142 nan 4.420 nan 0.000 0.269 175 P C -0.896 176.529 177.300 0.209 0.000 1.215 175 P CA -0.392 62.813 63.100 0.175 0.000 0.780 175 P CB 0.492 32.284 31.700 0.153 0.000 0.898 176 A N 1.949 124.884 122.820 0.192 0.000 2.386 176 A HA 0.328 4.648 4.320 -0.001 0.000 0.248 176 A C -0.146 177.566 177.584 0.213 0.000 1.082 176 A CA -0.402 51.771 52.037 0.227 0.000 0.789 176 A CB 0.232 19.386 19.000 0.257 0.000 1.025 176 A HN 0.438 nan 8.150 nan 0.000 0.490 177 V N 2.812 122.831 119.914 0.176 0.000 2.483 177 V HA 0.529 4.648 4.120 -0.001 0.000 0.295 177 V C -0.704 175.424 176.094 0.056 0.000 1.035 177 V CA -0.712 61.654 62.300 0.110 0.000 0.896 177 V CB 1.347 33.206 31.823 0.060 0.000 0.986 177 V HN 0.862 nan 8.190 nan 0.000 0.447 178 L N 6.889 128.096 121.223 -0.027 0.000 2.257 178 L HA 0.515 4.855 4.340 -0.001 0.000 0.290 178 L C 0.157 176.926 176.870 -0.169 0.000 1.044 178 L CA 0.478 55.155 54.840 -0.272 0.000 0.810 178 L CB 1.317 43.142 42.059 -0.389 0.000 1.193 178 L HN 0.764 nan 8.230 nan 0.000 0.425 179 Q N 2.149 121.841 119.800 -0.180 0.000 2.249 179 Q HA 0.453 4.793 4.340 -0.001 0.000 0.226 179 Q C 0.489 176.424 176.000 -0.108 0.000 0.983 179 Q CA -0.385 55.352 55.803 -0.109 0.000 0.930 179 Q CB 0.961 29.647 28.738 -0.088 0.000 1.193 179 Q HN 0.849 nan 8.270 nan 0.000 0.508 183 G N 1.561 110.269 108.800 -0.152 0.000 2.163 183 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.213 183 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.213 183 G C -0.253 174.520 174.900 -0.213 0.000 0.991 183 G CA 0.086 45.070 45.100 -0.193 0.000 0.653 183 G HN 0.714 nan 8.290 nan 0.000 0.518 184 L N -0.135 120.978 121.223 -0.183 0.000 2.330 184 L HA 0.769 5.108 4.340 -0.001 0.000 0.271 184 L C 0.277 176.990 176.870 -0.262 0.000 1.013 184 L CA -1.624 53.156 54.840 -0.100 0.000 0.816 184 L CB 1.119 43.153 42.059 -0.043 0.000 1.287 184 L HN 0.073 nan 8.230 nan 0.000 0.435 185 Y N -0.325 119.781 120.300 -0.323 0.000 2.432 185 Y HA 0.578 5.128 4.550 -0.000 0.000 0.322 185 Y C 0.294 175.825 175.900 -0.614 0.000 1.246 185 Y CA -0.446 57.343 58.100 -0.518 0.000 1.268 185 Y CB 1.888 39.886 38.460 -0.769 0.000 1.276 185 Y HN 0.431 nan 8.280 nan 0.000 0.499 186 S N 1.863 117.487 115.700 -0.128 0.000 2.546 186 S HA 0.734 5.204 4.470 -0.001 0.000 0.274 186 S C -1.641 173.063 174.600 0.173 0.000 1.121 186 S CA -0.794 57.434 58.200 0.048 0.000 0.887 186 S CB 1.891 65.125 63.200 0.056 0.000 1.094 186 S HN 0.617 nan 8.310 nan 0.000 0.474 187 L N 0.878 122.260 121.223 0.265 0.000 2.479 187 L HA 0.862 5.202 4.340 -0.001 0.000 0.255 187 L C -1.465 175.535 176.870 0.217 0.000 1.026 187 L CA -0.234 54.760 54.840 0.257 0.000 0.842 187 L CB 2.097 44.358 42.059 0.336 0.000 1.444 187 L HN 0.668 nan 8.230 nan 0.000 0.409 188 S N 0.900 116.742 115.700 0.237 0.000 2.548 188 S HA 0.687 5.157 4.470 -0.001 0.000 0.286 188 S C -1.334 173.502 174.600 0.393 0.000 1.098 188 S CA -0.548 57.806 58.200 0.256 0.000 0.930 188 S CB 1.851 65.138 63.200 0.144 0.000 1.070 188 S HN 0.631 nan 8.310 nan 0.000 0.480 189 S N 1.793 117.724 115.700 0.386 0.000 2.594 189 S HA 0.727 5.197 4.470 -0.001 0.000 0.296 189 S C -0.791 174.116 174.600 0.513 0.000 1.124 189 S CA -0.604 57.865 58.200 0.450 0.000 1.011 189 S CB 0.447 63.910 63.200 0.439 0.000 1.016 189 S HN 0.754 nan 8.310 nan 0.000 0.485 190 V N 2.493 122.621 119.914 0.356 0.000 2.864 190 V HA 0.992 5.112 4.120 -0.001 0.000 0.314 190 V C -0.491 175.471 176.094 -0.220 0.000 1.073 190 V CA -0.741 61.625 62.300 0.109 0.000 0.956 190 V CB 1.490 33.428 31.823 0.192 0.000 1.023 190 V HN 0.682 nan 8.190 nan 0.000 0.435 191 V N 2.417 122.033 119.914 -0.496 0.000 2.841 191 V HA 0.790 4.910 4.120 -0.001 0.000 0.310 191 V C -0.087 175.760 176.094 -0.412 0.000 1.090 191 V CA 0.348 62.296 62.300 -0.587 0.000 0.930 191 V CB 2.796 33.988 31.823 -1.051 0.000 1.014 191 V HN 1.348 nan 8.190 nan 0.000 0.425 192 T N 3.562 117.938 114.554 -0.297 0.000 2.758 192 T HA 0.764 5.114 4.350 -0.001 0.000 0.285 192 T C -0.464 174.092 174.700 -0.241 0.000 0.981 192 T CA -0.413 61.553 62.100 -0.224 0.000 0.965 192 T CB 1.150 69.936 68.868 -0.136 0.000 0.927 192 T HN 1.258 nan 8.240 nan 0.000 0.448 193 V N -0.266 119.492 119.914 -0.259 0.000 3.074 193 V HA 0.882 5.002 4.120 -0.001 0.000 0.314 193 V C -2.948 173.082 176.094 -0.106 0.000 1.117 193 V CA -3.280 58.883 62.300 -0.229 0.000 1.014 193 V CB 1.855 33.380 31.823 -0.497 0.000 1.057 193 V HN 0.697 nan 8.190 nan 0.000 0.438 194 P HA 0.201 nan 4.420 nan 0.000 0.276 194 P C 0.873 178.180 177.300 0.012 0.000 1.230 194 P CA 0.295 63.394 63.100 -0.003 0.000 0.776 194 P CB 1.454 33.166 31.700 0.021 0.000 0.888 195 S N 1.649 117.351 115.700 0.003 0.000 2.419 195 S HA -0.166 4.304 4.470 -0.001 0.000 0.235 195 S C 1.643 176.262 174.600 0.031 0.000 1.019 195 S CA 1.519 59.727 58.200 0.012 0.000 0.982 195 S CB -1.384 61.819 63.200 0.004 0.000 0.789 195 S HN 0.509 nan 8.310 nan 0.000 0.490 196 S N 2.829 118.549 115.700 0.032 0.000 2.382 196 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 196 S C 2.219 176.851 174.600 0.053 0.000 1.027 196 S CA 1.235 59.456 58.200 0.035 0.000 0.991 196 S CB -0.900 62.317 63.200 0.028 0.000 0.823 196 S HN 0.869 nan 8.310 nan 0.000 0.469 197 S N 1.363 117.112 115.700 0.082 0.000 2.428 197 S HA 0.059 4.529 4.470 -0.001 0.000 0.230 197 S C 0.586 175.273 174.600 0.145 0.000 1.014 197 S CA 0.025 58.297 58.200 0.120 0.000 0.957 197 S CB -0.738 62.586 63.200 0.208 0.000 0.784 197 S HN 0.213 nan 8.310 nan 0.000 0.499 198 L N 2.837 124.147 121.223 0.145 0.000 2.562 198 L HA 0.426 4.765 4.340 -0.001 0.000 0.271 198 L C 1.545 178.465 176.870 0.083 0.000 1.167 198 L CA 1.460 56.381 54.840 0.135 0.000 0.917 198 L CB -0.198 41.913 42.059 0.088 0.000 1.187 198 L HN 0.553 nan 8.230 nan 0.000 0.482 199 G N 1.634 110.479 108.800 0.075 0.000 2.284 199 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 199 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 199 G C 0.388 175.304 174.900 0.028 0.000 1.009 199 G CA 0.158 45.285 45.100 0.045 0.000 0.625 199 G HN 0.809 nan 8.290 nan 0.000 0.501 206 Y N 2.257 122.632 120.300 0.124 0.000 2.341 206 Y HA 0.787 5.337 4.550 -0.001 0.000 0.338 206 Y C 0.100 176.152 175.900 0.254 0.000 0.965 206 Y CA -1.378 56.852 58.100 0.217 0.000 1.108 206 Y CB 1.681 40.273 38.460 0.221 0.000 1.180 206 Y HN 0.727 nan 8.280 nan 0.000 0.458 207 I N 3.754 124.544 120.570 0.367 0.000 2.499 207 I HA 0.396 4.566 4.170 -0.001 0.000 0.288 207 I C -0.711 175.330 176.117 -0.127 0.000 1.048 207 I CA -0.785 60.584 61.300 0.115 0.000 1.062 207 I CB 1.423 39.444 38.000 0.034 0.000 1.238 207 I HN 0.709 nan 8.210 nan 0.000 0.426 208 c N 2.939 121.208 118.600 -0.553 0.000 2.350 208 c HA 0.628 5.198 4.570 -0.001 0.000 0.348 208 c C -0.226 173.547 174.090 -0.529 0.000 1.260 208 c CA -0.766 54.917 56.329 -1.077 0.000 1.966 208 c CB -0.208 41.332 42.510 -1.616 0.000 2.380 208 c HN 0.831 nan 8.230 nan 0.000 0.535 209 N N 2.289 120.716 118.700 -0.455 0.000 2.558 209 N HA 0.509 5.249 4.740 -0.001 0.000 0.242 209 N C -0.851 174.514 175.510 -0.242 0.000 0.979 209 N CA -0.455 52.440 53.050 -0.259 0.000 0.931 209 N CB 1.557 39.945 38.487 -0.165 0.000 1.122 209 N HN 0.646 nan 8.380 nan 0.000 0.508 210 V N 1.853 121.639 119.914 -0.213 0.000 2.509 210 V HA 0.394 4.514 4.120 -0.001 0.000 0.284 210 V C -0.010 176.004 176.094 -0.133 0.000 1.047 210 V CA -0.630 61.562 62.300 -0.180 0.000 0.952 210 V CB 1.206 32.921 31.823 -0.180 0.000 0.988 210 V HN 0.675 nan 8.190 nan 0.000 0.469 211 N N 2.135 120.762 118.700 -0.120 0.000 2.410 211 N HA 0.288 5.028 4.740 -0.001 0.000 0.287 211 N C -1.445 174.026 175.510 -0.066 0.000 1.044 211 N CA -0.498 52.500 53.050 -0.086 0.000 0.881 211 N CB 1.590 40.027 38.487 -0.084 0.000 1.405 211 N HN 0.825 nan 8.380 nan 0.000 0.490 212 H N 2.666 121.637 119.070 -0.166 0.000 2.530 212 H HA 0.339 4.895 4.556 -0.001 0.000 0.246 212 H C 1.088 176.348 175.328 -0.113 0.000 1.346 212 H CA -0.025 55.914 56.048 -0.181 0.000 1.424 212 H CB 0.218 29.862 29.762 -0.197 0.000 1.445 212 H HN 0.667 nan 8.280 nan 0.000 0.511 213 K N 3.454 123.708 120.400 -0.243 0.000 2.113 213 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 213 K C -0.882 175.537 176.600 -0.302 0.000 1.047 213 K CA 1.609 57.765 56.287 -0.219 0.000 0.928 213 K CB -1.834 30.574 32.500 -0.153 0.000 0.716 213 K HN 0.516 nan 8.250 nan 0.000 0.446 214 P HA -0.138 nan 4.420 nan 0.000 0.219 214 P C 1.308 178.440 177.300 -0.280 0.000 1.146 214 P CA 1.867 64.734 63.100 -0.389 0.000 0.808 214 P CB 0.160 31.602 31.700 -0.429 0.000 0.779 215 S N -2.568 112.933 115.700 -0.332 0.000 2.539 215 S HA 0.111 4.581 4.470 -0.001 0.000 0.221 215 S C 0.491 175.068 174.600 -0.039 0.000 0.987 215 S CA -0.119 58.047 58.200 -0.058 0.000 0.929 215 S CB -1.145 62.148 63.200 0.154 0.000 0.832 215 S HN 0.078 nan 8.310 nan 0.000 0.492 216 N N 0.733 119.378 118.700 -0.092 0.000 2.735 216 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 216 N C -0.989 174.503 175.510 -0.030 0.000 1.083 216 N CA 1.068 54.082 53.050 -0.061 0.000 0.703 216 N CB -2.183 36.277 38.487 -0.045 0.000 1.005 216 N HN 0.432 nan 8.380 nan 0.000 0.550 217 T N -0.050 114.499 114.554 -0.009 0.000 2.767 217 T HA 0.690 5.040 4.350 -0.001 0.000 0.284 217 T C 0.524 175.215 174.700 -0.016 0.000 0.973 217 T CA -0.204 61.901 62.100 0.008 0.000 0.996 217 T CB 1.555 70.455 68.868 0.054 0.000 0.927 217 T HN 0.401 nan 8.240 nan 0.000 0.456 218 K N 1.772 122.151 120.400 -0.035 0.000 2.426 218 K HA 0.752 5.072 4.320 -0.001 0.000 0.254 218 K C -0.995 175.566 176.600 -0.064 0.000 0.936 218 K CA -0.805 55.449 56.287 -0.055 0.000 0.801 218 K CB 1.480 33.948 32.500 -0.053 0.000 1.139 218 K HN 0.563 nan 8.250 nan 0.000 0.424 219 V N 2.803 122.665 119.914 -0.088 0.000 2.531 219 V HA 0.436 4.556 4.120 -0.001 0.000 0.301 219 V C -1.325 174.697 176.094 -0.120 0.000 1.034 219 V CA -1.083 61.158 62.300 -0.099 0.000 0.865 219 V CB 1.816 33.570 31.823 -0.115 0.000 0.995 219 V HN 0.908 nan 8.190 nan 0.000 0.424 220 D N 3.675 124.014 120.400 -0.102 0.000 2.441 220 D HA 0.483 5.123 4.640 -0.001 0.000 0.231 220 D C -0.335 175.909 176.300 -0.094 0.000 1.073 220 D CA -0.436 53.499 54.000 -0.109 0.000 0.850 220 D CB 1.918 42.670 40.800 -0.080 0.000 1.062 220 D HN 0.413 nan 8.370 nan 0.000 0.524 221 K N 1.862 122.191 120.400 -0.118 0.000 2.323 221 K HA 0.354 4.674 4.320 -0.001 0.000 0.259 221 K C -0.189 176.393 176.600 -0.029 0.000 0.947 221 K CA -0.780 55.463 56.287 -0.073 0.000 0.819 221 K CB 1.504 33.954 32.500 -0.084 0.000 1.109 221 K HN 0.140 nan 8.250 nan 0.000 0.429 226 E N 4.563 124.856 120.200 0.154 0.000 2.312 226 E HA 0.797 5.147 4.350 -0.001 0.000 0.267 226 E C -2.754 173.908 176.600 0.104 0.000 0.894 226 E CA -2.141 54.338 56.400 0.133 0.000 0.773 226 E CB 2.520 32.281 29.700 0.101 0.000 1.241 226 E HN 0.421 nan 8.360 nan 0.000 0.432 227 P HA 0.235 nan 4.420 nan 0.000 0.272 227 P C -0.708 176.626 177.300 0.056 0.000 1.223 227 P CA -0.134 63.006 63.100 0.067 0.000 0.784 227 P CB 0.347 32.083 31.700 0.060 0.000 0.923 232 S N 0.000 115.715 115.700 0.026 0.000 2.498 232 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 232 S CA 0.000 58.212 58.200 0.021 0.000 1.107 232 S CB 0.000 63.212 63.200 0.019 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517